Structural and electronic properties of PbTiO3 slabs: a DFT periodic study

Structural and electronic properties of the bulk and relaxed surfaces (TiO2 and PbO terminated) of cubic PbTiO3 are investigated by means of periodic quantum-mechanical calculations based on density functional theory. It is observed that the difference in surface energies is small and relaxations effects are most prominent for Ti and Ph surface atoms. The electronic structure shows a splitting of the lowest conduction bands for the TiO2 terminated surface and of the highest valence bands for the PbO terminated slab. The calculated indirect band gap is: 3.18, 2.99 and 3.03 eV for bulk, TiO2 and PbO terminations, respectively. The electron density maps show that the Ti-O bond has a partial covalent character, whereas the Pb-O bonds present a very low covalency. (C) 2004 Elsevier B.V. All rights reserved.

Density functional theory study on the structural and electronic properties of low index rutile surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems

The present study is concerned with the structural and electronic properties of the TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems. Periodic quantum mechanical method with density functional theory at the B3LYP level has been carried out. Relaxed surface energies, structural characteristics and electronic properties of the (I 10), (0 10), (10 1) and (00) low-index rutile surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 models are studied. For, comparison purposes, the bare rutile TiO2 and SnO2 structures are also analyzed and compared with previous theoretical and experimental data. The calculated surface energy for both rutile TiO2 and SnO2 surfaces follows the sequence (110) < (010) < (101) < (001) and the energy increases as (010) < (101) < (110) < (001) and (010) approximate to (110) < (101) < (001) for SnO2/TiO2/SnO2 and TiO2/SnO2/TiO2 composite systems, respectively. SnO2/TiO2/SnO2 presents larger values of surface energy than the individual SnO2 and TiO2 metal oxides and the TiO2/SnO2/TiO2 system renders surface energy values of the same order that the TiO2 and lower than the SnO2. An analysis of the electronic structure of the TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 systems shows that the main characteristics of the upper part of the valence bands for all the studied surfaces are dominated by the external layers, i.e., by the TiO2 and the SnO2, respectively, and the topology of the lower part of the conduction bands looks like the core layers. There is an energy stabilization of both valence band top and conduction band bottom for (110) and (010) surfaces of the SnO2/TiO2/SnO2 composite system in relation to their core TiO2, whereas an opposite trend is found for the same surfaces of the TiO2/SnO2/TiO2 composite system in relation to the bare SnO2. The present theoretical results may explain the growth of TiO2@SnO2 bimorph composite nanotape.

CO 2 adsorption on polar surfaces of ZnO

Physical and chemical adsorption of CO 2 on ZnO surfaces were studied by means of two different implementations of periodic density functional theory. Adsorption energies were computed and compared to values in the literature. In particular, it was found that the calculated equilibrium structure and internuclear distances are in agreement with previous work. CO 2 adsorption was analyzed by inspection of the density of states and electron localization function. Valence bands, band gap and final states of adsorbed CO 2 were investigated and the effect of atomic displacements analyzed. The partial density of states (PDOS) of chemical adsorption of CO 2 on the ZnO(0001) surface show that the p orbitals of CO 2 were mixed with the ZnO valence band state appearing at the top of the valence band and in regions of low-energy conduction band. [Figure not available: see fulltext.] © 2012 Springer-Verlag Berlin Heidelberg.

Optical spectrum of bottom-up graphene nanoribbons: towards efficient atom-thick excitonic solar cells

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure-Induced Phase Transitions

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Cytogenetic analysis of the neotropical spider Nephilengys cruentata (Araneomorphae, tetragnathidae): standard staining, NORs, C-bands and base-specific fluorochromes

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

The optical absorption edge of nanocrystalline Ga(1-x)Mn(x)N films deposited by reactive sputtering

We have focused on the optical absorption edge of nanocrystalline Ga(1-x)Mn(x)N (0.00 <= x <= 0.18) films deposited by reactive RF magnetron sputtering. The films obtained are nanocrystalline with grain sizes of about 25 nm, having wurtzite structure and strong orientation texture in the c-axis direction. The optical characterizations of the absorption edges were obtained in the 190-2600 nm spectral range. The increase of the Mn content causes an increase of the absorption coefficient which can be clearly noticed at low energies, and a quasi-linear decrease of the optical gap. Broad absorption bands observed around similar to 1.3 and similar to 2.2 eV were associated with transitions between the Mn acceptor level and the valence and conduction bands, respectively. The observed changes in the optical properties due to the Mn incorporation observed in these nanocrystalline films are similar to those reported for ferromagnetic GaMnN single-crystal films.

Wannier functions of isolated bands in one-dimensional crystals

We present a simple procedure to obtain the maximally localized Wannier function of isolated bands in one-dimensional crystals with or without inversion symmetry. First, we discuss the generality of dealing with real Wannier functions. Next, we use a transfer-matrix technique to obtain nonoptimal Bloch functions which are analytic in the wave number. This produces two classes of real Wannier functions. Then, the minimization of the variance of the Wannier functions is performed, by using the antiderivative of the Berry connection. In the case of centrosymmetric crystals, this procedure leads to the Wannier-Kohn functions. The asymptotic behavior of the Wannier functions is also analyzed. The maximally localized Wannier functions show the expected exponential and power-law decays. Instead, nonoptimal Wannier functions may show reduced exponential and anisotropic power-law decays. The theory is illustrated with numerical calculations of Wannier functions for conduction electrons in semiconductor superlattices.

New Terahertz Laser Lines From (13)CD(3)OH Pumped by Regular and Hot Bands CO(2) Laser

We have used our new pulsed CO(2) laser, operating both on regular and hot bands, to excite the (13)CD(3)OH methanol isotopomer. This has lead to the observation of 13 new high-threshold far-infrared laser emissions (also identified as terahertz laser lines), with frequencies in the range between 24.11 and 102.56 cm(-1) (0.72-3.07 THz). The absorption transitions leading to these new FIR laser emissions have been located by observing the optoacoustic absorption spectra around the CO(2) emissions. Here, we present these new far-infrared laser lines, characterized in wavelength, polarization, offset relative to the center of the pumping CO(2) laser transition, relative intensity, and optimum operation pressure.

Luminescent properties and lattice defects correlation on zinc oxide

The ZnO luminescent properties are strongly influenced by the preparation method and they are principally related to electronic and crystalline structures. This work reports about the correlation among luminescence properties of ZnO, obtained from zinc hydroxycarbonate, and crystalline lattice defects, microstrain, as function of thermal treatment. The crystallite size increase and the qualitative microstrain, obtained by Williamson-Hall plots, decrease as function of temperature. The evolution of electronic defects is analyzed by luminescence spectroscopy based on energy of the electronic transitions. From excitation spectrum, it is verified two bands around 377 nm and 405 nm attributed to the transitions between valence-conduction bands and valence band to interstitial zinc level, respectively. The emission spectra of sample treated at 600 degreesC shows large band at 670 nm. However, the green emission around 530 nm is observed for samples treated at 900 degreesC. The intensities of excitation and emission bands are associated with the increase of the electronic defects that depend on the strain lattice decrease. The lowest strain lattice results on the best green luminescent properties of zinc oxide. (C) 2001 Elsevier B.V. Ltd. All rights reserved.

X-ray powder data and bond valence of La0.65Sr0.35MnO3 after Rietveld refinement

Powder X-ray diffraction (XRD) data were collected for La0.65Sr0.35MnO3 prepared through an alternative method from a stoichiometric mixture of Mn2O3, La2O3, and SrO2, fired at 1300 degreesC for 16 h. XRD analysis using the Rietveld method was carried out and it was found that manganite has rhombohedral symmetry (space group R(3) over bar c). The lattice parameters are found to be a=5.5032 Angstrom and c=13.3674 Angstrom. The bond valence computation indicates that the initial inclusion of Sr occurs at higher temperature. (C) 2002 International Centre for Diffraction Data.

Luminescence effect in amorphous PLT

Amorphous and crystalline powder of PLT phase was synthesized by using the Pechini method. Infrared (FTIR) analysis of the polymeric resin shows intense bands of organic materials from 250 to 1620 cm(-1). X-ray diffraction (XRD) and Raman spectra of calcined powder at different temperatures show amorphous phase at 450 degrees C/3 h, semi-crystalline phase at 550 degrees C/3 h and a crystalline phase at 800 degrees C/3 h. Luminescence effect was observed in amorphous powder calcined from 300 to 350 degrees/3 h with broad absorption peaks in 579 nm at 300 degrees C/3 h and 603 rum at 350 degrees C/3 h, respectively. The photoluminescence effect is attributed to emissions of Ti -> 0 directly from the oxygen 2p orbital (valence band) to the titanate 3d orbital (conduction bands). (c) 2004 Elsevier Ltd. All rights reserved.

Magnetic field dependent magnetization of a conducting plasticized poly(aniline) film

We report magnetic data of free standing films of poly( aniline) (PANI) protonated with a plasticizing di-ester of succinic acid. The data have been obtained using the electron spin resonance (ESR) technique at two different frequencies, X-band (9.4 GHz) and Q-band ( 34 GHz), on one hand, and by magnetization measurements in broad ranges of temperatures and magnetic fields on the other hand. All the data can be explained assuming a transition as a function of temperature from delocalized magnetic moments in the valence band to localized positive polarons in several antiferromagnetically correlated bands. By increasing the magnetic field, the magnetic properties are affected in several ways. An intra-band admixture of states occurs; it contributes to increase the spins' localization and finally promotes an antiferromagnetic-metamagnetic transition.

Resonant x-ray diffraction as a tool to calculate mixed valence ratios: Application to Prussian Blue materials

An approach is proposed here to calculate mixed valence ratios in molecular compounds. Synchrotron x-ray powder diffraction experiments were conducted to determine the Fe(+3)/Fe(+2) ratio in Prussian Blue compounds, which were elected as an example of the use of this approach. As a result, a resonant x-ray diffraction measurement provided direct evidence that the vacant [Fe(CN)(6)] group was randomly absent from similar to 31% of the structure, which was indicated by structural differences caused by variations in the anomalous dispersion term. These findings are very important for a deeper understanding of the changes occurring in properties during in situ compositional variations. (c) 2008 American Institute of Physics.